N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H25BrClF2N3O3S — CID 21383851

About N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21383851) has the molecular formula C36H25BrClF2N3O3S and a molecular weight of 733.03 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21383851
• Molecular Formula: C36H25BrClF2N3O3S
• Molecular Weight: 733.03 g/mol
• Exact Mass: 731.05
• IUPAC Name: N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H25BrClF2N3O3S/c37-24-14-19-31(30(40)20-24)42-36(46)33(22-8-3-1-4-9-22)47-26-17-15-25(16-18-26)41-35(45)32(21-27-28(38)12-7-13-29(27)39)43-34(44)23-10-5-2-6-11-23/h1-21,33H,(H,41,45)(H,42,46)(H,43,44)/b32-21-
• InChIKey: UATLLJRTWZBZHR-QXPFVDMISA-N
• XLogP: 9.26
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.03
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21383851) is N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is UATLLJRTWZBZHR-QXPFVDMISA-N. The full InChI is InChI=1S/C36H25BrClF2N3O3S/c37-24-14-19-31(30(40)20-24)42-36(46)33(22-8-3-1-4-9-22)47-26-17-15-25(16-18-26)41-35(45)32(21-27-28(38)12-7-13-29(27)39)43-34(44)23-10-5-2-6-11-23/h1-21,33H,(H,41,45)(H,42,46)(H,43,44)/b32-21-.

What are the key properties of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 733.03 g/mol, XLogP of 9.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).